1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid

C16H23NO2 — CID 3658896

IUPAC1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid
SMILESCCC(c1ccc(C)cc1C)N1CCCC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-4-14(13-8-7-11(2)10-12(13)3)17-9-5-6-15(17)16(18)19/h7-8,10,14-15H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyVHUSTPZLZDTDGT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.30
Rot. Bonds4

About 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid

1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 3658896) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid
PubChem CID3658896
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid
SMILESCCC(c1ccc(C)cc1C)N1CCCC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-4-14(13-8-7-11(2)10-12(13)3)17-9-5-6-15(17)16(18)19/h7-8,10,14-15H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyVHUSTPZLZDTDGT-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4652875
1-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4203254
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3876108
1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908923
1-(1-thiophen-2-ylpropyl)pyrrolidine-2-carboxylic acid
CID 4038004
1-[1-(5-methyl-2-pyridinyl)propyl]piperidine-2-carboxylic acid
CID 5233551
1-[1-(5-chloro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3961449
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[1-(5-fluoro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4640859
1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 115997267
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4311500
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid (CID 3658896) is 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid is CCC(c1ccc(C)cc1C)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VHUSTPZLZDTDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-14(13-8-7-11(2)10-12(13)3)17-9-5-6-15(17)16(18)19/h7-8,10,14-15H,4-6,9H2,1-3H3,(H,18,19).
What are the key properties of 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid?
1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3658896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).